Review on Structure‐Performance Relationship and Optimization Methods of Catalysts for Electrocatalytic CO ₂ Reduction Reaction

Abstract The electrocatalytic CO 2 reduction reaction (CO 2 RR) holds great promise for converting CO 2 into value‐added fuels and mitigating global carbon emissions. Electrocatalysts play a pivotal role in enhancing reaction efficiency, reducing overpotential, and improving product selectivity, making them the core of CO 2 RR research. This review systematically summarizes recent advances in CO 2 RR electrocatalysts, focusing on the structure‐performance relationships and optimization strategies. Noble metal catalysts exhibit excellent catalytic activity and stability, but their high cost limits large‐scale applications; nanostructuring and element doping have been developed to improve their efficiency and reduce usage. Transition metal complex catalysts show great potential due to their low cost and high performance, with optimization approaches including coordination structure design, nanostructure engineering, and bimetallic alloying to regulate active sites and electron transfer. Carbon‐based materials, including modified carbon, biomass‐derived carbon, and MOF‐derived carbon, have emerged as cost‐effective alternatives, with heteroatom doping and defect engineering being key to enhancing their catalytic activity. By integrating the latest research on catalyst design, modification, and mechanism exploration, this review aims to provide comprehensive insights for developing high‐efficiency, low‐cost CO 2 RR electrocatalysts, promoting their practical application in carbon neutrality and sustainable energy conversion.